(4S,7R,15S)-4-(carboxymethyl)-15-ethyl-3,6,14,17,22,25,28-heptaoxo-7-(propanoylamino)-9,10,30,31-tetrathia-2,5,13,16,19,21,24,27-octazabicyclo[16.10.4]dotriacontane-12-carboxylic acid

C28H43N9O12S4 — CID 143607677

About (4S,7R,15S)-4-(carboxymethyl)-15-ethyl-3,6,14,17,22,25,28-heptaoxo-7-(propanoylamino)-9,10,30,31-tetrathia-2,5,13,16,19,21,24,27-octazabicyclo[16.10.4]dotriacontane-12-carboxylic acid

(4S,7R,15S)-4-(carboxymethyl)-15-ethyl-3,6,14,17,22,25,28-heptaoxo-7-(propanoylamino)-9,10,30,31-tetrathia-2,5,13,16,19,21,24,27-octazabicyclo[16.10.4]dotriacontane-12-carboxylic acid (PubChem CID 143607677) has the molecular formula C28H43N9O12S4 and a molecular weight of 825.97 g/mol. Its IUPAC name is (4S,7R,15S)-4-(carboxymethyl)-15-ethyl-3,6,14,17,22,25,28-heptaoxo-7-(propanoylamino)-9,10,30,31-tetrathia-2,5,13,16,19,21,24,27-octazabicyclo[16.10.4]dotriacontane-12-carboxylic acid.

Molecular Properties

• Compound Name: (4S,7R,15S)-4-(carboxymethyl)-15-ethyl-3,6,14,17,22,25,28-heptaoxo-7-(propanoylamino)-9,10,30,31-tetrathia-2,5,13,16,19,21,24,27-octazabicyclo[16.10.4]dotriacontane-12-carboxylic acid
• PubChem CID: 143607677
• Molecular Formula: C28H43N9O12S4
• Molecular Weight: 825.97 g/mol
• Exact Mass: 825.19
• IUPAC Name: (4S,7R,15S)-4-(carboxymethyl)-15-ethyl-3,6,14,17,22,25,28-heptaoxo-7-(propanoylamino)-9,10,30,31-tetrathia-2,5,13,16,19,21,24,27-octazabicyclo[16.10.4]dotriacontane-12-carboxylic acid
• SMILES: CCC(=O)N[C@H]1CSSCC(C(=O)O)NC(=O)[C@H](CC)NC(=O)C2CSSCC(NC(=O)[C@H](CC(=O)O)NC1=O)C(=O)NCC(=O)NCC(=O)NCN2
• InChI: InChI=1S/C28H43N9O12S4/c1-3-13-24(44)37-18(28(48)49)11-53-52-10-17(33-19(38)4-2)27(47)35-14(5-22(41)42)25(45)36-16-9-51-50-8-15(26(46)34-13)31-12-32-21(40)6-29-20(39)7-30-23(16)43/h13-18,31H,3-12H2,1-2H3,(H,29,39)(H,30,43)(H,32,40)(H,33,38)(H,34,46)(H,35,47)(H,36,45)(H,37,44)(H,41,42)(H,48,49)/t13-,14-,15?,16?,17-,18?/m0/s1
• InChIKey: VZHLJDXQUFYVKY-RDEYLLNZSA-N
• XLogP: -4.16
• TPSA: 319.43 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	825.97
LogP ≤ 5	-4.16
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,7R,15S)-4-(carboxymethyl)-15-ethyl-3,6,14,17,22,25,28-heptaoxo-7-(propanoylamino)-9,10,30,31-tetrathia-2,5,13,16,19,21,24,27-octazabicyclo[16.10.4]dotriacontane-12-carboxylic acid?

The IUPAC name of (4S,7R,15S)-4-(carboxymethyl)-15-ethyl-3,6,14,17,22,25,28-heptaoxo-7-(propanoylamino)-9,10,30,31-tetrathia-2,5,13,16,19,21,24,27-octazabicyclo[16.10.4]dotriacontane-12-carboxylic acid (CID 143607677) is (4S,7R,15S)-4-(carboxymethyl)-15-ethyl-3,6,14,17,22,25,28-heptaoxo-7-(propanoylamino)-9,10,30,31-tetrathia-2,5,13,16,19,21,24,27-octazabicyclo[16.10.4]dotriacontane-12-carboxylic acid.

What is the SMILES notation for (4S,7R,15S)-4-(carboxymethyl)-15-ethyl-3,6,14,17,22,25,28-heptaoxo-7-(propanoylamino)-9,10,30,31-tetrathia-2,5,13,16,19,21,24,27-octazabicyclo[16.10.4]dotriacontane-12-carboxylic acid?

The canonical SMILES for (4S,7R,15S)-4-(carboxymethyl)-15-ethyl-3,6,14,17,22,25,28-heptaoxo-7-(propanoylamino)-9,10,30,31-tetrathia-2,5,13,16,19,21,24,27-octazabicyclo[16.10.4]dotriacontane-12-carboxylic acid is CCC(=O)N[C@H]1CSSCC(C(=O)O)NC(=O)[C@H](CC)NC(=O)C2CSSCC(NC(=O)[C@H](CC(=O)O)NC1=O)C(=O)NCC(=O)NCC(=O)NCN2.

What is the InChIKey of (4S,7R,15S)-4-(carboxymethyl)-15-ethyl-3,6,14,17,22,25,28-heptaoxo-7-(propanoylamino)-9,10,30,31-tetrathia-2,5,13,16,19,21,24,27-octazabicyclo[16.10.4]dotriacontane-12-carboxylic acid?

The InChIKey is VZHLJDXQUFYVKY-RDEYLLNZSA-N. The full InChI is InChI=1S/C28H43N9O12S4/c1-3-13-24(44)37-18(28(48)49)11-53-52-10-17(33-19(38)4-2)27(47)35-14(5-22(41)42)25(45)36-16-9-51-50-8-15(26(46)34-13)31-12-32-21(40)6-29-20(39)7-30-23(16)43/h13-18,31H,3-12H2,1-2H3,(H,29,39)(H,30,43)(H,32,40)(H,33,38)(H,34,46)(H,35,47)(H,36,45)(H,37,44)(H,41,42)(H,48,49)/t13-,14-,15?,16?,17-,18?/m0/s1.

What are the key properties of (4S,7R,15S)-4-(carboxymethyl)-15-ethyl-3,6,14,17,22,25,28-heptaoxo-7-(propanoylamino)-9,10,30,31-tetrathia-2,5,13,16,19,21,24,27-octazabicyclo[16.10.4]dotriacontane-12-carboxylic acid?

(4S,7R,15S)-4-(carboxymethyl)-15-ethyl-3,6,14,17,22,25,28-heptaoxo-7-(propanoylamino)-9,10,30,31-tetrathia-2,5,13,16,19,21,24,27-octazabicyclo[16.10.4]dotriacontane-12-carboxylic acid has a molecular weight of 825.97 g/mol, XLogP of -4.16, 6 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7R,15S)-4-(carboxymethyl)-15-ethyl-3,6,14,17,22,25,28-heptaoxo-7-(propanoylamino)-9,10,30,31-tetrathia-2,5,13,16,19,21,24,27-octazabicyclo[16.10.4]dotriacontane-12-carboxylic acid is sourced from PubChem (CID 143607677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).